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ENAMINE-ZINC02663478

 MMsINC code: MMs01283775
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1ccccc1C(CNC(=O)CCOc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23ClN2O2/c26-23-12-6-4-10-19(23)21(22-16-27-24-13-7-5-11-20(22)24)17-28-25(29)14-15-30-18-8-2-1-3-9-18/h1-13,16,21,27H,14-15,17H2,(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -5.98577  SlogP: 5.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760977  Sterimol/B1: 3.67065  Sterimol/B2: 3.70749  Sterimol/B3: 5.30088
  Sterimol/B4: 8.08385  Sterimol/L: 20.3174 
 
 Surface and Volume Properties
  Accessible surface: 720.134  Positive charged surface: 386.108  Negative charged surface: 329.148  Volume: 400.625
  Hydrophobic surface: 636.482  Hydrophilic surface: 83.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.